CID 118753599

Chembl3544800

Structural Information

Molecular Formula
C19H22N2O7
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)O)C2=CC=CC=C2[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C19H22N2O7/c1-10-14(17(22)23)16(12-7-5-6-8-13(12)21(26)27)15(11(2)20-10)18(24)28-9-19(3,4)25/h5-8,16,20,25H,9H2,1-4H3,(H,22,23)
InChIKey
RDURPJVQMHMFAY-UHFFFAOYSA-N
Compound name
5-(2-hydroxy-2-methylpropoxy)carbonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.1427 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.14998 187.0
[M+Na]+ 413.13192 191.3
[M-H]- 389.13542 188.8
[M+NH4]+ 408.17652 194.1
[M+K]+ 429.10586 184.3
[M+H-H2O]+ 373.13996 183.9
[M+HCOO]- 435.14090 201.2
[M+CH3COO]- 449.15655 210.0
[M+Na-2H]- 411.11737 188.7
[M]+ 390.14215 185.8
[M]- 390.14325 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.